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PUBCHEM-ZINC02805933

MMsINC code: MMs02931226

Type: Neutral
Formula: C14H17NO4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)\C=C(\C(O)=O)/C
InChI:   InChI=1/C14H17NO4/c1-10(14(17)18)9-13(16)15-8-7-11-3-5-12(19-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18)/b10-9-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.3821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.293 g/mol  logS: -2.16147  SlogP: 1.38477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562906  Sterimol/B1: 2.7574  Sterimol/B2: 3.19172  Sterimol/B3: 4.38376
  Sterimol/B4: 4.99253  Sterimol/L: 17.7073 
 
 Surface and Volume Properties
  Accessible surface: 529.919  Positive charged surface: 345.801  Negative charged surface: 184.117  Volume: 255.375
  Hydrophobic surface: 392.975  Hydrophilic surface: 136.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02931227
PUBCHEM-ZINC02805933